2-[(3S,4R)-4-amino-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-3-yl]ethan-1-ol

• ChemBase ID: 499186
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)C[C@@H]([C@H](C1)N)CCO
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H26N4O2/c1-13-9-14(2)23(21-13)10-15-3-5-16(6-4-15)19(25)22-11-17(7-8-24)18(20)12-22/h3-6,9,17-18,24H,7-8,10-12,20H2,1-2H3/t17-,18-/m0/s1
• InChIKey: JGZLMQGVIDDQOL-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-4-amino-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-3-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(3S,4R)-4-amino-1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}pyrrolidin-3-yl]ethanol
• Synonyms: 2-((3S*,4R*)-4-amino-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-pyrrolidinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5420825
• LogD (pH = 7.4): -1.3102155
• Log P: 0.39293456
• Molar Refractivity: 109.6495 cm^3
• Polarizability: 37.313107 Å^3
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.57
• Polar Surface Area: 84.38 Å^2
• Rotatable Bonds: 5